(1S,4aS,7S,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoyl]oxymethyl]oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid
| Internal ID | e0cf9e85-5d1a-4cca-9959-980697ed604d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Iridoid O-glycosides |
| IUPAC Name | (1S,4aS,7S,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoyl]oxymethyl]oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid |
| SMILES (Canonical) | CC(=CCO)CCC=C(C)C(=O)OCC1C(C(C(C(O1)OC2C3C(CCC3(C)O)C(=CO2)C(=O)O)O)O)O |
| SMILES (Isomeric) | C/C(=C\CO)/CC/C=C(\C)/C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H]3[C@H](CC[C@]3(C)O)C(=CO2)C(=O)O)O)O)O |
| InChI | InChI=1S/C26H38O12/c1-13(8-10-27)5-4-6-14(2)23(33)35-12-17-19(28)20(29)21(30)25(37-17)38-24-18-15(7-9-26(18,3)34)16(11-36-24)22(31)32/h6,8,11,15,17-21,24-25,27-30,34H,4-5,7,9-10,12H2,1-3H3,(H,31,32)/b13-8+,14-6+/t15-,17-,18-,19-,20+,21-,24+,25+,26+/m1/s1 |
| InChI Key | XLRKOLKRNKXOTP-WLUVJUPWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H38O12 |
| Molecular Weight | 542.60 g/mol |
| Exact Mass | 542.23632664 g/mol |
| Topological Polar Surface Area (TPSA) | 192.00 Ų |
| XlogP | -0.10 |
| There are no found synonyms. |
![2D Structure of (1S,4aS,7S,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoyl]oxymethyl]oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/cddb0600-8563-11ee-9c16-f37c03aa2064.jpg "2D Structure of (1S,4aS,7S,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoyl]oxymethyl]oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.21% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.15% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.88% | 97.25% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 91.45% | 93.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 90.68% | 94.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.58% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.10% | 86.33% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 89.01% | 92.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.33% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.60% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.47% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.15% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.03% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.87% | 100.00% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 84.26% | 94.23% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.01% | 90.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.96% | 94.73% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.36% | 96.61% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.51% | 90.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.22% | 99.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| Vitex agnus-castus |
| PubChem | 162986330 |
| LOTUS | LTS0080312 |
| wikiData | Q105330303 |